tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-3-[4-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamate

C24H32N4O6S — CID 11352632

IUPACtert-butyl N-[(2S)-1-[methoxy(methyl)amino]-3-[4-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamate
SMILESCON(C)C(=O)[C@H](Cc1ccc(/C(N)=N/S(=O)(=O)c2ccc(C)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H32N4O6S/c1-16-7-13-19(14-8-16)35(31,32)27-21(25)18-11-9-17(10-12-18)15-20(22(29)28(5)33-6)26-23(30)34-24(2,3)4/h7-14,20H,15H2,1-6H3,(H2,25,27)(H,26,30)/t20-/m0/s1
InChIKeyWDVBNRLFOJTGQE-FQEVSTJZSA-N
MW504.61 g/mol
LogP2.54
Rot. Bonds8

About tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-3-[4-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-3-[4-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamate (PubChem CID 11352632) has the molecular formula C24H32N4O6S and a molecular weight of 504.61 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-3-[4-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[methoxy(methyl)amino]-3-[4-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamate
PubChem CID11352632
Molecular FormulaC24H32N4O6S
Molecular Weight504.61 g/mol
Exact Mass504.20
IUPAC Nametert-butyl N-[(2S)-1-[methoxy(methyl)amino]-3-[4-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamate
SMILESCON(C)C(=O)[C@H](Cc1ccc(/C(N)=N/S(=O)(=O)c2ccc(C)cc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H32N4O6S/c1-16-7-13-19(14-8-16)35(31,32)27-21(25)18-11-9-17(10-12-18)15-20(22(29)28(5)33-6)26-23(30)34-24(2,3)4/h7-14,20H,15H2,1-6H3,(H2,25,27)(H,26,30)/t20-/m0/s1
InChIKeyWDVBNRLFOJTGQE-FQEVSTJZSA-N
XLogP2.54
TPSA140.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[methoxy(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 21475832
tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 162237928
tert-butyl N-[(2S)-3-[4-(2-methoxyethoxy)phenyl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 86754680
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15659549
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
tert-butyl N-[1-[methoxy(methyl)amino]-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamate
CID 134396974
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
methyl 4-[(2S)-3-[(2-methoxy-2-oxoethyl)-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate
CID 69100253
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-3-[4-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-3-[4-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamate (CID 11352632) is tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-3-[4-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-3-[4-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-3-[4-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamate is CON(C)C(=O)[C@H](Cc1ccc(/C(N)=N/S(=O)(=O)c2ccc(C)cc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-3-[4-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamate?
The InChIKey is WDVBNRLFOJTGQE-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H32N4O6S/c1-16-7-13-19(14-8-16)35(31,32)27-21(25)18-11-9-17(10-12-18)15-20(22(29)28(5)33-6)26-23(30)34-24(2,3)4/h7-14,20H,15H2,1-6H3,(H2,25,27)(H,26,30)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-3-[4-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-3-[4-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 504.61 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-3-[4-[(Z)-N'-(4-methylphenyl)sulfonylcarbamimidoyl]phenyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11352632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).